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MMsINC code: MMs01077947

Type: Ionized
Formula: C₁₉H₁₈ClN₂O₄-

SMILES:

Clc1cc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C19H19ClN2O4/c1-19(2,3)18(26)21-13-6-4-5-11(9-13)16(23)22-15-10-12(20)7-8-14(15)17(24)25/h4-10H,1-3H3,(H,21,26)(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8323 kcal/mol

Physical Properties
Molecular Weight: 373.816 g/mol	logS: -5.13377	SlogP: 2.9404	Reactive groups: 0

Topological Properties
Globularity: 0.0351196	Sterimol/B1: 3.32188	Sterimol/B2: 3.8545	Sterimol/B3: 3.91701
Sterimol/B4: 7.67032	Sterimol/L: 17.5612

Surface and Volume Properties
Accessible surface: 624.418	Positive charged surface: 306.188	Negative charged surface: 318.229	Volume: 338.875
Hydrophobic surface: 447.139	Hydrophilic surface: 177.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01077946
CHEMSTAR-ZINC01216882